SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(COn1nnc2ccc(Cl)cc21)NCCOc1ccccc1 | 577713 | [O][=C][Branch2][Ring1][Ring1][C][O][N][N][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | O4n1nnc2ccc(Cl)cc21.c16ccccc1.O=C3C4.C7C5.N37.O56 |
CCC(C)n1ncc(C(=O)NC2CCOC3(CCCC3)C2)c1C1CC1 | 1357071 | [C][C][C][Branch1][C][C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | C15CCOC2(CCCC2)C1.n17ncc6c18.CCC7C.C46=O.C18CC1.N45 |
Cc1ccccc1CC(=O)N1CCCC(CNS(N)(=O)=O)C1 | 1117705 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][O][C][N][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][N] | Cc1ccccc15.N12CCCC4C1.N3S(N)(=O)=O.C5C2=O.C34 |
Clc1ccc(OCCC2OCCO2)c(Cl)c1 | 553207 | [Cl][C][=C][C][=C][Branch1][O][O][C][C][C][O][C][C][O][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][#C] | Clc1ccc4c(Cl)c1.C15OCCO1.C3C5.O34 |
CCS(=O)(=O)N(CCO)c1ccccc1OC | 1123721 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c15ccccc12.CCS4(=O)=O.N345.C3CO.O2C |
CC(C)=Cc1c(-c2ccccc2)ncn1C(C)C(N)=O | 880968 | [C][C][Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][Branch1][C][C][C][Branch1][C][N][=O] | C=3c1c5ncn14.c15ccccc1.C4(C)C(N)=O.CC=3C |
Cc1ccc(C(=O)Cn2c(C)cc(=O)n3c4ccccc4nc23)cc1 | 255306 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch2] | n16c(C)cc(=O)n2c3ccccc3nc12.Cc1ccc5cc1.C5(=O)C6 |
O=C(Nc1cccc(Cl)c1)N1CCC2(CC1)OCCCO2 | 703022 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | N14CCC2(CC1)OCCCO2.c15cccc(Cl)c1.O=C34.N35 |
COc1ccccc1C(=O)Nc1cccc(-c2nc(C)cc(=O)[nH]2)c1 | 629371 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=C][Ring1][=C] | c17nc(C)cc(=O)[nH]1.c14ccccc16.c15cccc7c1.C36=O.CO4.N35 |
O=C1CSc2ccc(NC(=O)Nc3ccc(F)cc3)cc2N1 | 371610 | [O][=C][C][S][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Branch1] | O=C1CSc2ccc6cc2N1.c17ccc(F)cc1.C45=O.N46.N57 |
CCc1nn(Cc2ccncc2)c2c1C(CC#N)CCC2 | 1258222 | [C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][Branch1][Ring2][C][C][#N][C][C][C][Ring1][=Branch2] | c14nn3c2c1C(CC#N)CCC2.c15ccncc1.CC4.C35 |
C=CCN(CC=C)C(=O)c1ccc(C(F)(F)F)nc1C | 1551823 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C] | c15ccc6nc1C.C6(F)(F)F.C=CC3.N234.C4C=C.C25=O |
CCc1ccc(NC(=O)Cc2ccsc2)cc1N | 1638054 | [C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][#C][N] | c15ccc4cc1N.c16ccsc1.C3(=O)C6.CC5.N34 |
CCN(CC)C(=O)CCC(=O)Nc1ncc(C(C)C)s1 | 1299701 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2] | C2(=O)CCC3=O.c16ncc7s1.N245.C7(C)C.CC4.C5C.N36 |
Cc1ccc(CN2CCSc3ccc(N)cc32)cc1 | 502734 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C][S][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | N14CCSc2ccc(N)cc21.Cc1ccc5cc1.C45 |
O=C(c1ccn(-c2cccc(F)c2)n1)N1CCCC(n2cccn2)C1 | 933969 | [O][=C][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][=Ring1][N][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | c16cccc(F)c1.N13CCCC5C1.c14ccn6n1.n15cccn1.O=C34 |
COc1ccccc1-c1csc(NCc2ccco2)n1 | 343125 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][N] | c13ccccc17.c17csc5n1.c16ccco1.CO3.N45.C46 |
C#Cc1cccc(NC(=O)NC2COc3c(cccc3OC)C2)c1 | 1158207 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | C18COc2c6cccc2C1.C#Cc1cccc7c1.C45=O.N47.N58.O6C |
CC(NC(=O)c1ccccn1)c1cccc(N2CCCC2)c1 | 1305458 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c17cccc5c1.c16ccccn1.N15CCCC1.CC47.C36=O.N34 |
Cc1ccc2ncc(C(=O)Nc3sccc3C(=O)NC3CC3)n2c1 | 1914927 | [C][C][C][=C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][Ring2][Ring1][Ring1][C][=Ring2][Ring1][#Branch1] | Cc1ccc2ncc8n2c1.c16sccc19.C48=O.C59=O.C17CC1.N46.N57 |
CCOc1ccc2nc(C(=O)NCc3ccc(Cl)cc3)cn2n1 | 1573644 | [C][C][O][C][C][=C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][Ring1][S][N][=Ring2][Ring1][Ring2] | c16ccc2nc8cn2n1.c19ccc(Cl)cc1.C48=O.CC5.O56.N47.C79 |
Cc1cccc(C2(C(=O)NCC(=O)Nc3cn[nH]c3)CCCC2)c1 | 940788 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1] | Cc1cccc9c1.C189CCCC1.c17cn[nH]c1.C6C5=O.C48=O.N46.N57 |
CCOc1ccc(CC(=O)Nc2cc(C)n[nH]2)cc1 | 959528 | [C][C][O][C][=C][C][=C][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16cc(C)n[nH]1.C7C3=O.CC4.O45.N36 |
CCCCN(C)C(=O)CN1CC(C)(C)Oc2cccc(N)c21 | 1068307 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][=N] | N15CC(C)(C)Oc2cccc(N)c21.CCCC4.C3(=O)C5.N34C |
CCN(CC)S(=O)(=O)c1ccc(C(=O)N(C)CCO)cc1 | 428011 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][=C][Ring1][=N] | S6(=O)(=O)c1ccc7cc1.N346.C27=O.N25C.C5CO.CC3.C4C |
CC(NC(=O)C(C)(C)C)C(=O)OCC(=O)NC1CCCCC1 | 386307 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | C3(=O)C(C)(C)C.C17CCCCC1.CC6C2=O.C5C4=O.N36.O25.N47 |
CCN1CCSc2ccc(C(=O)NCCN3CCOCC3)cc21 | 1621205 | [C][C][N][C][C][S][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][Ring2][Ring1][Branch1] | N15CCSc2ccc8cc21.N17CCOCC1.C48=O.C6C7.CC5.N46 |
COc1ccc(Cl)cc1-c1nnc(SCC(N)=O)n1C | 138434 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C] | c12ccc(Cl)cc15.c15nnc4n1C.C3C(N)=O.CO2.S34 |
CCC(C(=O)OC(C)C)N1CCOc2cccc(N)c21 | 1068193 | [C][C][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][N][C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][Ring1][O] | N15CCOc2cccc(N)c21.CCC5C3=O.C4(C)C.O34 |
COCC(=O)N1CCC2(O)CCN(c3cc(N)ncn3)CC2C1 | 1922023 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][N][Branch1][N][C][=C][C][Branch1][C][N][=N][C][=N][Ring1][#Branch1][C][C][Ring1][=C][C][Ring2][Ring1][C] | N14CCC2(O)CCN6CC2C1.c16cc(N)ncn1.C5C4=O.CO5 |
CC(=O)c1ccc2c(c1)N(C(C)C(=O)OCC(C)C)CC(C)O2 | 312681 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][C][Branch1][C][C][O][Ring1][P] | c16ccc2c(c1)N5CC(C)O2.C5(C)C3=O.C4C(C)C.CC6=O.O34 |
Cc1nc(CCC(N)=O)cc(C2CCCN2S(C)(=O)=O)n1 | 1027447 | [C][C][=N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][=C][C][Branch1][S][C][C][C][C][N][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=N][Ring2][Ring1][Ring2] | Cc1nc4cc5n1.C15CCCN13.C4CC(N)=O.S3(C)(=O)=O |
COCc1oc(-c2cc(OC)ccc2OC)cc1C(C)=O | 1144450 | [C][O][C][C][O][C][Branch1][#C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][=C][C][=Ring1][#C][C][Branch1][C][C][=O] | c18cc4ccc15.c17oc8cc16.C6(C)=O.CO3.C37.O4C.O5C |
CCN(CCC#N)S(=O)(=O)CCc1ccncc1 | 570103 | [C][C][N][Branch1][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | S4(=O)(=O)CC5.c15ccncc1.C3CC#N.N234.CC2 |
Cc1csc(NC(=O)c2cc(Cl)cn2C)n1 | 407933 | [C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][=N][Ring1][#C] | c15cc(Cl)cn1C.Cc1csc4n1.C35=O.N34 |
CCCC1CN(C(=O)c2[nH]c(C)c(C(C)=O)c2CC)CCO1 | 1908153 | [C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][C][C][C][O][Ring2][Ring1][Ring1] | c14[nH]c(C)c5c17.C16CN3CCO1.CCC6.C34=O.C5(C)=O.C7C |
CN(Cc1ccccn1)C(=O)Nc1nnc(C(F)(F)F)s1 | 1677663 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][=Branch2] | c16ccccn1.c15nnc7s1.C7(F)(F)F.CN24.C23=O.C46.N35 |
O=C(CN1C(=O)CCCc2ccccc21)NCCC(=O)N1CCCC1 | 941226 | [O][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][N][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | O=C3CN1C(=O)CCCc2ccccc21.C5CC4=O.N14CCCC1.N35 |
Cc1ccc(-n2nc(C)c(NC(=O)C3CCC3)c2C)cc1 | 1788593 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][Branch1][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][=C][Ring1][=N][C][C][=C][Ring2][Ring1][Ring2] | n17nc(C)c5c1C.Cc1ccc7cc1.C16CCC1.C46=O.N45 |
O=C(NCCC1=CCCCC1)NCc1ccc(-n2cncn2)nc1 | 603083 | [O][=C][Branch1][N][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | C5CC1=CCCCC1.c17ccc8nc1.n18cncn1.O=C34.N35.N46.C67 |
Cn1cnc(S(=O)(=O)N2CCCC2c2ccco2)c1 | 1018720 | [C][N][C][=N][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | Cn1cnc(S3(=O)=O)c1.N13CCCC14.c14ccco1 |
CC(=O)c1cccc(NC(=O)c2nccc3c(N)ccc(F)c23)c1 | 1531041 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][Branch1][C][F][=C][Ring1][N][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c16nccc2c(N)ccc(F)c12.c17cccc5c1.CC7=O.C46=O.N45 |
Cc1cccc2sc(NC(=O)CNC(=O)c3cccs3)nc12 | 189369 | [C][C][=C][C][=C][C][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2sc7nc12.c18cccs1.C4(=O)C6.C58=O.N47.N56 |
CCOC(=O)C(O)(NC(=O)c1ccc(Cl)cc1)C(F)(F)F | 52322 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C5(O)C(F)(F)F.c16ccc(Cl)cc1.C36=O.CC4.O24.N35 |
CCCCNC(=O)CSc1ccc(Cl)cc1N | 677611 | [C][C][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N] | c15ccc(Cl)cc1N.CCCC3.C2(=O)C4.N23.S45 |
Cc1nn(-c2ccc(F)cc2)c(C)c1CN1CCOC(C)(C)C1 | 1416493 | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | Cc1nn5c(C)c14.N13CCOC(C)(C)C1.c15ccc(F)cc1.C34 |
Cn1ccc(C(=O)NC(CN2CCOCC2)c2ccccc2)cc1=O | 1650681 | [C][N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][#Branch1][=O] | Cn1ccc6cc1=O.N15CCOCC1.c17ccccc1.C47C5.C36=O.N34 |
Cc1nn(CC(=O)NC2CCC(C)CC2)c(=O)c2cc3occc3n12 | 107861 | [C][C][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][N][Ring2][Ring1][Branch2][Ring1][Branch2] | Cc1nn6c(=O)c2cc3occc3n12.C15CCC(C)CC1.C6C4=O.N45 |
Cc1ccc2cc(C)c(SCC(=O)NCC3CCCO3)nc2c1 | 40280 | [C][C][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2cc(C)c8nc2c1.C17CCCO1.C6C4=O.S68.N45.C57 |
Cn1ccnc1SCC(=O)NC1(c2ccccc2)CCC1 | 738661 | [C][N][C][=C][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2] | Cn1ccnc16.c17ccccc1.C147CCC1.C5C3=O.S56.N34 |
COc1ccc(NC(=O)N(C)Cc2ccccc2)cc1F | 1657028 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C][F] | c15ccc7cc1F.c18ccccc1.C34=O.N46C.CO5.N37.C68 |
COc1ccccc1-n1c(C)c(C(C)=O)c(C(C)=O)c1C | 19993 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][N][C] | n15c(C)c3c4c1C.c12ccccc15.C3(C)=O.C4(C)=O.CO2 |
CCc1ccccc1NC(=O)C(C)NC(=O)c1cccs1 | 328384 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17ccccc15.C2(=O)C4C.c16cccs1.C36=O.CC7.N25.N34 |
CCN(CC(C)C#N)S(=O)(=O)c1cc(F)ccc1C | 1647447 | [C][C][N][Branch1][Branch2][C][C][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | S4(=O)(=O)c1cc(F)ccc1C.C3C(C)C#N.N234.CC2 |
O=C(Cc1csc(-c2ccccc2Cl)n1)NCc1ccncc1 | 421192 | [O][=C][Branch2][Ring1][Ring2][C][C][=C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c17ccccc1Cl.c15csc7n1.c16ccncc1.O=C3C5.N34.C46 |
CCC(C)n1cc(C(=O)NCC(C)O)c(=O)c2c(N)cccc21 | 842474 | [C][C][C][Branch1][C][C][N][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | n16cc5c(=O)c2c(N)cccc21.CCC6C.C4C(C)O.C35=O.N34 |
CCOc1ccccc1-c1csc(NC(=O)c2ccc(C)nc2)n1 | 761355 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][#C] | c15ccccc18.c17ccc(C)nc1.c18csc6n1.C37=O.CC4.O45.N36 |
COc1ccc(Cl)cc1-c1n[nH]c(SCc2ccno2)n1 | 1604585 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][NH1][C][Branch1][#Branch2][S][C][C][=C][C][=N][O][Ring1][Branch1][=N][Ring1][N] | c13ccc(Cl)cc17.c17n[nH]c6n1.c15ccno1.CO3.S46.C45 |
C=C1C2(C(=O)NCc3cc(C)n[nH]3)CCC(C2)C1(C)C | 328509 | [C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][C][=N][NH1][Ring1][=Branch1][C][C][C][Branch1][Ring2][C][Ring1][#C][C][Ring1][P][Branch1][C][C][C] | C=C1C26CCC(C2)C1(C)C.c17cc(C)n[nH]1.C46=O.N45.C57 |
C=CCOc1cccc(NC(=O)C2CCCN2C(C)=O)c1 | 762621 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Branch1][C][C][=O][=C][Ring1][P] | c16cccc7c1.C18CCCN14.C=CC5.C38=O.C4(C)=O.O56.N37 |
O=C(COC(=O)c1cc2ccccc2[nH]1)NCc1ccc(F)cc1 | 1772297 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17cc2ccccc2[nH]1.c18ccc(F)cc1.O=C4C5.C37=O.O35.N46.C68 |
Cc1cc(NC(=O)CSc2nnc(C(C)C)o2)ccc1O | 126333 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][O] | Cc1cc5ccc1O.c17nnc6o1.C3(=O)C4.C6(C)C.N35.S47 |
Cc1ncc(CNC(=O)N(CCc2cccc(F)c2)C2CC2)s1 | 1049149 | [C][C][=N][C][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][N][Branch1][=C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][S][Ring2][Ring1][=Branch1] | c19cccc(F)c1.Cc1ncc8s1.C34=O.N467.C6C9.C17CC1.C58.N35 |
Cc1cc(NC(=O)c2cccc(NC(=O)C3CCCCC3)c2)ccn1 | 1059765 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][=C][C][=N][Ring2][Ring1][Branch2] | Cc1cc6ccn1.c19cccc7c1.C18CCCCC1.C49=O.C58=O.N46.N57 |
O=C(NCC1CCOC1)c1cc(-c2ccc(Cl)cc2)n[nH]1 | 564866 | [O][=C][Branch1][#Branch2][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N] | c17ccc(Cl)cc1.c15cc7n[nH]1.C16CCOC1.O=C35.N34.C46 |
Cc1noc(C)c1CC(=O)N1CCCC1c1c(C)nn(C)c1C | 1869314 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] | c14c(C)nn(C)c1C.Cc1noc(C)c13.N12CCCC14.C3C2=O |
O=C(C1CC1)N1CCN(Cc2nc(-c3cccs3)cs2)CC1 | 362870 | [O][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2][C][C][Ring1][P] | N14CCN5CC1.c17nc8cs1.c18cccs1.O=C46.C16CC1.C57 |
COc1cccc(C(=O)N2CC(S(=O)(=O)NC3CCCC3)C2)n1 | 1926068 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N][=N][Ring2][Ring1][Branch1] | N14CC(S6(=O)=O)C1.c15cccc8n1.C17CCCC1.C48=O.CO5.N67 |
CCCCCC(=O)Nc1ccc(S(N)(=O)=O)cc1F | 485365 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][F] | c13ccc(S(N)(=O)=O)cc1F.CCCCCC2=O.N23 |
CCN(CC)S(=O)(=O)NC(C)c1ccc(SC)cc1 | 410604 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | N23S(=O)(=O)N4.c15ccc6cc1.C45C.CC2.C3C.S6C |
Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCC3 | 1585526 | [C][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][C][Ring1][=Branch2] | Cc1ccc(C)n1-n1cnc2sc3c(c2c1=O)CCCC3 |
CNC(=O)C1CCCN1c1ccc2nnc(C(F)(F)F)n2n1 | 650266 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][C][=C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][N][=Ring1][=N] | c14ccc2nnc6n2n1.C15CCCN14.C6(F)(F)F.C35=O.CN3 |
CCn1cc(NC(=O)NCC(=O)NC(C)C)cn1 | 666077 | [C][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=N][Ring1][S] | n18cc7cn1.C5C4=O.C23=O.C6(C)C.CC8.N27.N35.N46 |
Cc1nn(-c2ccccc2)c(C)c1CN(C)CCc1ccccn1 | 834456 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][N][C][N][Branch1][C][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1nn7c(C)c16.c17ccccc1.c15ccccn1.N34C.C4C5.C36 |
Cc1[nH]ncc1CCCNC(=O)CCC(=O)N1CCOCC1 | 1118622 | [C][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | C2(=O)CCC3=O.Cc1[nH]ncc15.N13CCOCC1.C5CC4.N24 |
CCC(NC(=O)CCNc1cnc2cnccn12)c1cccs1 | 861604 | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][N][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c16cnc2cnccn12.C3(=O)CC5.c17cccs1.CCC47.N34.N56 |
Cc1noc(NC(=O)c2csc(-c3ccc4c(c3)OCCO4)n2)n1 | 1859254 | [C][C][=N][O][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring1][#C][=N][Ring2][Ring1][#Branch1] | c18ccc2c(c1)OCCO2.Cc1noc6n1.c17csc8n1.C57=O.N56 |
CN(Cc1ccncc1)C(=O)c1cnc(-c2ccccc2)s1 | 626447 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c16ccncc1.c15cnc7s1.c17ccccc1.CN34.C35=O.C46 |
N#Cc1cnc(NC(=O)NCc2cccs2)s1 | 777377 | [N][#C][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#C] | N#Cc1cnc6s1.c17cccs1.C34=O.N36.N45.C57 |
Cc1cnc(C(=O)Nc2cccc(N3CCCC3=O)c2)cn1 | 297615 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=N][Ring2][Ring1][Branch1] | Cc1cnc6cn1.c15cccc7c1.N17CCCC1=O.C46=O.N45 |
CC(=O)Nc1ccc(CC(=O)N2CCOCC2C2CC2)cc1 | 1370206 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C] | c15ccc6cc1.N14CCOCC17.C6C4=O.CC3=O.C17CC1.N35 |
COCCN(CC(C)C)C(=O)NCc1ccccc1 | 1059632 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc1.C6C(C)C.C4C5.N256.C23=O.CO4.N37.C78 |
Cc1ccn(Cc2ccc(-n3cccn3)cc2)c(=O)c1 | 989008 | [C][C][C][=C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1] | Cc1ccn4c(=O)c1.c15ccc6cc1.n16cccn1.C45 |
Cc1cc(C)c(S(=O)(=O)NC(C#N)c2ccco2)c(C)c1 | 713417 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c(S4(=O)=O)c(C)c1.c15ccco1.C35C#N.N34 |
C=C(C)CN(CC)C(=O)C(C)NC1CCN(S(C)(=O)=O)CC1C | 1719072 | [C][=C][Branch1][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C] | C17CCN6CC1C.C2(=O)C5C.C=C(C)C3.S6(C)(=O)=O.N234.C4C.N57 |
CCOC(=O)Cc1c(C(C)=O)oc2cc(C)ccc12 | 1012107 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][=N][Ring1][#Branch1] | c16c5oc2cc(C)ccc12.C3(=O)C6.C5(C)=O.CC4.O34 |
CC(=O)N(C)CC(=O)Nc1cccc(S(N)(=O)=O)c1C | 665880 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][#Branch2][C] | c15cccc(S(N)(=O)=O)c1C.C4C3=O.CC2=O.N24C.N35 |
CCOC(=O)Cc1csc2nc(-c3ccc(OC)cc3)cn12 | 119400 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][N][Ring1][S][Ring1][=N] | c17csc2nc8cn12.c18ccc6cc1.C4(=O)C7.CC5.O45.O6C |
COc1ccccc1-c1nn2c(CO)c(-c3ccco3)nc2s1 | 844608 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][C][Branch1][Ring1][C][O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][N][S][Ring1][#C] | c17nn2c5c6nc2s1.c14ccccc17.c16ccco1.CO4.C5O |
COc1cc(F)c(NC(=O)N(C)CCC(C)O)cc1OC | 1285057 | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][O][C][=C][Ring1][P][O][C] | c14cc(F)c7cc15.C6CC(C)O.C23=O.N36C.CO4.N27.O5C |
Cc1nn(C)cc1-c1cc(C(=O)Nc2ccccc2C2CC2)on1 | 308706 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][P] | Cc1nn(C)cc16.c14ccccc17.c16cc5on1.C35=O.C17CC1.N34 |
COCCN(C(=O)c1ccc2nnc(C)n2c1)C1CCCC1 | 1683825 | [C][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] | c17ccc2nnc(C)n2c1.C16CCCC1.C4C5.N356.C37=O.CO4 |
CCCS(=O)(=O)N1CCC(Nc2ncccn2)CC1 | 654084 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N13CCC5CC1.CCCS3(=O)=O.c14ncccn1.N45 |
O=C(CNC(=O)NC1CCCCC1)NCc1ccoc1 | 669583 | [O][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][=C][O][C][=Ring1][Branch1] | C17CCCCC1.c18ccoc1.O=C2C5.C34=O.N35.N47.N26.C68 |
CC(C)CC(=O)N1CCC2(CCN2c2ncccn2)C1 | 1497639 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][C][N][Ring1][Ring2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=C] | N13CCC2(CCN24)C1.CC(C)CC3=O.c14ncccn1 |
Cc1cccc(N)c1C(=O)Nc1ccnn1C(C)C | 304738 | [C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C] | Cc1cccc(N)c14.c13ccnn15.C24=O.C5(C)C.N23 |
COc1ccc(-c2cnn(CC(=O)Nc3ccccc3)c(=O)n2)cc1 | 862270 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=N][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][=Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18cnn7c(=O)n1.c15ccc8cc1.c16ccccc1.C7C4=O.CO5.N46 |
O=S(=O)(NCCc1ccc(Cl)cc1Cl)N1CCOCC1 | 529026 | [O][=S][=Branch1][C][=O][Branch1][S][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][O][C][C][Ring1][=Branch1] | O=S(=O)(N2)N1CCOCC1.c13ccc(Cl)cc1Cl.C2C3 |
CCCn1c(C2CC(=O)N(CC(C)C)C2)nc2ccccc21 | 262525 | [C][C][C][N][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | n13c5nc2ccccc21.C15CC(=O)N4C1.C4C(C)C.CCC3 |
CN1CC(C(=O)N2CC=C(c3ccccc3Cl)CC2)CC1=O | 1420616 | [C][N][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N][C][C][Ring2][Ring1][Ring2][=O] | N14CC=C(c2ccccc2Cl)CC1.CN1CC5CC1=O.C45=O |
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